(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

C17H22N4O3 — CID 108839013

IUPAC(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\N(CCN)C(C)=O)cc1
InChIInChI=1S/C17H22N4O3/c1-13(22)21(10-8-18)12-15(11-19)17(23)20-9-7-14-3-5-16(24-2)6-4-14/h3-6,12H,7-10,18H2,1-2H3,(H,20,23)/b15-12-
InChIKeyPCGJXGCBJZWXJF-QINSGFPZSA-N
MW330.39 g/mol
LogP0.57
Rot. Bonds8

About (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108839013) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108839013
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\N(CCN)C(C)=O)cc1
InChIInChI=1S/C17H22N4O3/c1-13(22)21(10-8-18)12-15(11-19)17(23)20-9-7-14-3-5-16(24-2)6-4-14/h3-6,12H,7-10,18H2,1-2H3,(H,20,23)/b15-12-
InChIKeyPCGJXGCBJZWXJF-QINSGFPZSA-N
XLogP0.57
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838956
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838971
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838994
(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826003
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839083
2-(4-methoxyphenyl)ethanamine;N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 158927905
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838987

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108839013) is (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\N(CCN)C(C)=O)cc1.
What is the InChIKey of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is PCGJXGCBJZWXJF-QINSGFPZSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-13(22)21(10-8-18)12-15(11-19)17(23)20-9-7-14-3-5-16(24-2)6-4-14/h3-6,12H,7-10,18H2,1-2H3,(H,20,23)/b15-12-.
What are the key properties of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 330.39 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108839013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).